Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1517371
Preview
| Coordinates | 1517371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Pd-monoTIDS |
|---|---|
| Chemical name | Pd_TIDS_PPh3_2 |
| Formula | C64 H51 Cl4 N O2 P2 Pd S2 |
| Calculated formula | C64 H51 Cl4 N O2 P2 Pd S2 |
| SMILES | c1cccc2c3c4c(c5ccccc5c5c4c(c12)S[Pd]([S]5)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C3=O)CCCCCC.ClCCl.ClCCl |
| Title of publication | Electronic infrared light absorption of a tri-palladium complex containing two π-expanded tetracene ligands |
| Authors of publication | Suzuki, Tsuyoshi; Nakagawa, Takafumi; Ohkubo, Kei; Fukuzumi, Shunichi; Matsuo, Yutaka |
| Journal of publication | Chem. Sci. |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 12 |
| Pages of publication | 4888 |
| a | 13.8975 ± 0.0003 Å |
| b | 16.8234 ± 0.0003 Å |
| c | 17.2132 ± 0.0004 Å |
| α | 99.9912 ± 0.0011° |
| β | 112.238 ± 0.0011° |
| γ | 111.275 ± 0.001° |
| Cell volume | 3238.06 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1824 |
| Residual factor for significantly intense reflections | 0.1559 |
| Weighted residual factors for significantly intense reflections | 0.3862 |
| Weighted residual factors for all reflections included in the refinement | 0.4098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.76 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517371.cif |
| 126324 | 2014-11-06 | cif/ Updating files of 1517370, 1517371 Original log message: Adding full bibliography for 1517370--1517371.cif. |
1517371.cif |
| 121961 | 2014-08-16 | cif/ Adding structures of 1517370, 1517371 via cif-deposit CGI script. |
1517371.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.